4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine

C11H14F3NS — CID 43753407

IUPAC4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine
SMILESCc1ccc(SC(CCN)C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NS/c1-8-2-4-9(5-3-8)16-10(6-7-15)11(12,13)14/h2-5,10H,6-7,15H2,1H3
InChIKeyUMOTZILTTDXWIO-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.37
Rot. Bonds4

About 4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine

4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine (PubChem CID 43753407) has the molecular formula C11H14F3NS and a molecular weight of 249.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine
PubChem CID43753407
Molecular FormulaC11H14F3NS
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine
SMILESCc1ccc(SC(CCN)C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NS/c1-8-2-4-9(5-3-8)16-10(6-7-15)11(12,13)14/h2-5,10H,6-7,15H2,1H3
InChIKeyUMOTZILTTDXWIO-UHFFFAOYSA-N
XLogP3.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
CID 43753414
4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine
CID 107781113
4,4,4-trifluoro-3-phenylsulfanylbutan-1-ol
CID 102489892
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
CID 63404842
2-fluoro-2-methyl-3-(4-methylphenyl)sulfanylpropan-1-amine
CID 105467034
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
5,5,5-trifluoro-3-(4-methylphenyl)pentan-1-amine
CID 82534567
3-(4-chlorophenyl)sulfanylbutan-1-amine
CID 60914334
4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
CID 43753406
(2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol
CID 15363067
3,3,3-trifluoro-2-naphthalen-2-ylsulfanylpropan-1-amine
CID 43753048
1-fluoro-4-methylbenzene;3-methylbutan-1-amine
CID 178163375

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine (CID 43753407) is 4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine is Cc1ccc(SC(CCN)C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine?
The InChIKey is UMOTZILTTDXWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NS/c1-8-2-4-9(5-3-8)16-10(6-7-15)11(12,13)14/h2-5,10H,6-7,15H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine?
4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine has a molecular weight of 249.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine is sourced from PubChem (CID 43753407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).